DMPMB) linker. These systems show a remarkable dependence of photoluminescence properties on the interchange of zinc and cadmium cations as building units. Our investigation was able to successfully rationalize the subtle change in the photoluminescence mechanism experimentally observed responsible for the large (0.88 eV) red shift (from 335 nm to 441 nm) observed when going from the cadmium to the zinc based structure. More generally, this computational protocol seems well adapted for the characterization and rationalization of the absorption and emission behaviour of such complex extended materials.
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Wilbraham et al. (2016) studied this question.
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